@MOLECULE 125311 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.0053 0.1086 1.0942 S.3 1 noname -0.1743 2 C1 0.2810 0.1659 1.4351 C.2 1 noname 0.0305 3 C2 2.1883 1.7178 0.3836 C.2 1 noname 0.0714 4 C3 -0.0677 1.4573 0.9476 C.2 1 noname 0.0256 5 C4 -0.6095 -0.8067 1.9423 C.2 1 noname -0.0110 6 N1 0.9307 2.2308 0.4385 N.2 1 noname -0.2294 7 C5 -1.4345 1.8191 0.8861 C.2 1 noname -0.0008 8 C6 -1.9789 -0.4531 1.8203 C.2 1 noname -0.0355 9 C7 -2.3599 0.7924 1.2339 C.2 1 noname -0.0109 10 N2 -3.6488 0.9312 0.9187 N.3 1 noname 0.0101 11 C8 -4.3042 0.9532 -0.2765 C.2 1 noname 0.0632 12 N3 -5.5765 1.3476 0.0427 N.2 1 noname -0.2459 13 C9 -3.9074 0.6557 -1.6424 C.2 1 noname 0.0127 14 C10 -6.5681 1.5050 -0.8676 C.2 1 noname 0.0173 15 C11 -2.6667 0.1439 -2.2100 C.2 1 noname 0.0827 16 C12 -4.9445 0.9036 -2.5796 C.2 1 noname 0.0030 17 C13 -6.2575 1.2714 -2.2158 C.2 1 noname -0.0297 18 N4 -2.5647 -0.2008 -3.5525 N.2 1 noname -0.2172 19 N5 -1.5308 0.0037 -1.4617 N.2 1 noname -0.2386 20 C14 -7.3518 1.2369 -3.2006 C.3 1 noname 0.0251 21 C15 -1.3996 -0.6237 -4.1163 C.2 1 noname 0.0964 22 C16 -0.3468 -0.4104 -1.9934 C.2 1 noname 0.0686 23 N6 -7.9452 -0.1089 -3.3416 N.3 1 noname -0.2944 24 N7 -0.2962 -0.7153 -3.3211 N.2 1 noname -0.2274 25 N8 -1.3394 -0.9411 -5.4168 N.3 1 noname -0.0771 26 C17 0.8447 -0.5254 -1.1575 C.3 1 noname 0.0696 27 C18 -9.2471 -0.0262 -4.0841 C.3 1 noname 0.0222 28 C19 -6.9451 -1.1832 -3.6869 C.3 1 noname 0.0222 29 C20 -9.4593 -1.2773 -5.0058 C.3 1 noname 0.0595 30 C21 -6.9449 -1.4331 -5.2129 C.3 1 noname 0.0595 31 O1 -8.2689 -1.7915 -5.6970 O.3 1 noname -0.3786 32 H1 2.9872 2.3257 -0.0409 H 1 noname 0.0959 33 H2 -0.2715 -1.7429 2.3866 H 1 noname 0.0638 34 H3 -1.7525 2.8192 0.5914 H 1 noname 0.0662 35 H4 -2.7429 -1.1427 2.1793 H 1 noname 0.0639 36 H5 -4.2355 1.0394 1.7336 H 1 noname 0.1357 37 H6 -7.5619 1.8032 -0.5334 H 1 noname 0.0843 38 H7 -4.7194 0.8057 -3.6416 H 1 noname 0.0635 39 H8 -8.1388 1.8753 -2.7991 H 1 noname 0.0481 40 H9 -6.8981 1.4711 -4.1636 H 1 noname 0.0481 41 H10 -2.1905 -1.0607 -5.9473 H 1 noname 0.1273 42 H11 -0.4430 -1.0607 -5.8664 H 1 noname 0.1273 43 H12 0.5555 -0.4975 -0.1069 H 1 noname 0.0312 44 H13 1.3485 -1.4682 -1.3707 H 1 noname 0.0312 45 H14 1.5195 0.3036 -1.3707 H 1 noname 0.0312 46 H15 -10.0228 -0.0552 -3.3189 H 1 noname 0.0454 47 H16 -9.1573 0.8424 -4.7365 H 1 noname 0.0454 48 H17 -5.9654 -0.7823 -3.4274 H 1 noname 0.0454 49 H18 -7.3033 -2.0968 -3.2124 H 1 noname 0.0454 50 H19 -9.7578 -2.0974 -4.3527 H 1 noname 0.0579 51 H20 -10.1156 -0.9590 -5.8157 H 1 noname 0.0579 52 H21 -6.7097 -0.4860 -5.6985 H 1 noname 0.0579 53 H22 -6.3251 -2.3100 -5.3998 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 7 9 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 2 20 15 19 1 21 16 17 1 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 26 1 29 22 24 1 30 23 27 1 31 23 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 31 1 36 3 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 10 36 1 41 14 37 1 42 16 38 1 43 20 39 1 44 20 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1